N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide

C29H24F3N3O3 — CID 171683230

IUPACN-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cnc4c(F)c(F)ccc4c3)CC2)cc1)c1ccc(CO)c(F)c1
InChIInChI=1S/C29H24F3N3O3/c30-24-8-5-19-13-22(15-33-27(19)26(24)32)29(38)35-11-9-18(10-12-35)17-3-6-23(7-4-17)34-28(37)20-1-2-21(16-36)25(31)14-20/h1-8,13-15,18,36H,9-12,16H2,(H,34,37)
InChIKeyLYBZEMWSYDHYEX-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.42
Rot. Bonds5

About N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide

N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide (PubChem CID 171683230) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide
PubChem CID171683230
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC NameN-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)c3cnc4c(F)c(F)ccc4c3)CC2)cc1)c1ccc(CO)c(F)c1
InChIInChI=1S/C29H24F3N3O3/c30-24-8-5-19-13-22(15-33-27(19)26(24)32)29(38)35-11-9-18(10-12-35)17-3-6-23(7-4-17)34-28(37)20-1-2-21(16-36)25(31)14-20/h1-8,13-15,18,36H,9-12,16H2,(H,34,37)
InChIKeyLYBZEMWSYDHYEX-UHFFFAOYSA-N
XLogP5.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pf-05105679
CID 60195662
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2-hydroxyacetic acid
CID 23648483
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}ethan-1-ol
CID 23648485
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
2-Hydroxymethyl-4-phenyl-quinoline-3-carboxylic acid 3,5-bis-trifluoromethyl-benzylamide
CID 10458783
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223
4-fluoro-3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288012
3-[[[(1R)-1-(4-fluorophenyl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288164

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The IUPAC name of N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide (CID 171683230) is N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The canonical SMILES for N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide is O=C(Nc1ccc(C2CCN(C(=O)c3cnc4c(F)c(F)ccc4c3)CC2)cc1)c1ccc(CO)c(F)c1.
What is the InChIKey of N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide?
The InChIKey is LYBZEMWSYDHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c30-24-8-5-19-13-22(15-33-27(19)26(24)32)29(38)35-11-9-18(10-12-35)17-3-6-23(7-4-17)34-28(37)20-1-2-21(16-36)25(31)14-20/h1-8,13-15,18,36H,9-12,16H2,(H,34,37).
What are the key properties of N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide?
N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide has a molecular weight of 519.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(7,8-difluoroquinoline-3-carbonyl)piperidin-4-yl]phenyl]-3-fluoro-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 171683230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).